4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride

C32H36ClF3N2O3 — CID 159727064

IUPAC4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride
SMILESCl.O=C(N1CCOCC1)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35F3N2O3.ClH/c33-32(34,35)28-13-7-12-27(24-28)30(39)14-17-36(18-15-30)19-16-31(25-8-3-1-4-9-25,26-10-5-2-6-11-26)29(38)37-20-22-40-23-21-37;/h1-13,24,39H,14-23H2;1H
InChIKeyNATOYVDWNHPARG-UHFFFAOYSA-N
MW589.10 g/mol
LogP5.65
Rot. Bonds7

About 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride

4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride (PubChem CID 159727064) has the molecular formula C32H36ClF3N2O3 and a molecular weight of 589.10 g/mol. Its IUPAC name is 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride
PubChem CID159727064
Molecular FormulaC32H36ClF3N2O3
Molecular Weight589.10 g/mol
Exact Mass588.24
IUPAC Name4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride
SMILESCl.O=C(N1CCOCC1)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35F3N2O3.ClH/c33-32(34,35)28-13-7-12-27(24-28)30(39)14-17-36(18-15-30)19-16-31(25-8-3-1-4-9-25,26-10-5-2-6-11-26)29(38)37-20-22-40-23-21-37;/h1-13,24,39H,14-23H2;1H
InChIKeyNATOYVDWNHPARG-UHFFFAOYSA-N
XLogP5.65
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.10
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Loperamide hydrochloride specified impurity D
CID 3705191
4-[4-Hydroxy-4-(3-trifluoromethyl-phenyl)-piperidin-1-yl]-N,N-dimethyl-2,2-diphenyl-butyramide
CID 10052051
3-Hydroxy-1-(morpholin-4-yl)-2,3,3-triphenylpropan-1-one
CID 236256
2-Hydroxy-2-phenyl-1-[4-[2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]ethanone
CID 132462638
4-[4-[4-Chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride
CID 157470934
4-[4-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one;dihydrate;hydrochloride
CID 157599709
4-[4-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one;hydrochloride
CID 161469117
4-[4-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2,2-diphenyl-1-piperidin-1-ylbutan-1-one
CID 9807611
4-[4-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one
CID 9829063
4-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide
CID 18972309
4-[3-[4-Hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-1-methyl-3,3-diphenylpyrrolidin-2-one
CID 20544106
4-[3-[4-[4-Fluoro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]propyl]-3,3-diphenyl-1-propan-2-ylpyrrolidin-2-one
CID 20544122

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride?
The IUPAC name of 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride (CID 159727064) is 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride.
What is the SMILES notation for 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride?
The canonical SMILES for 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride is Cl.O=C(N1CCOCC1)C(CCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride?
The InChIKey is NATOYVDWNHPARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O3.ClH/c33-32(34,35)28-13-7-12-27(24-28)30(39)14-17-36(18-15-30)19-16-31(25-8-3-1-4-9-25,26-10-5-2-6-11-26)29(38)37-20-22-40-23-21-37;/h1-13,24,39H,14-23H2;1H.
What are the key properties of 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride?
4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride has a molecular weight of 589.10 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-1-morpholin-4-yl-2,2-diphenylbutan-1-one;hydrochloride is sourced from PubChem (CID 159727064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).